Structure of PDB 7gsf Chain A Binding Site BS01

Receptor Information
>7gsf Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
Ligand information
Ligand IDB0Y
InChIInChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)
InChIKeyIMEUOMKMOTYOQB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1ccc(s1)C(=O)NCc2cnn(c2)C
CACTVS 3.385CCc1sc(cc1)C(=O)NCc2cnn(C)c2
FormulaC12 H15 N3 O S
Name5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
ChEMBLCHEMBL1727378
DrugBank
ZINCZINC000001056028
PDB chain7gsf Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7gsf PanDDA Analysis group deposition
Resolution1.78 Å
Binding residue
(original residue number in PDB)		A189 L192 F196 G277 F280
Binding residue
(residue number reindexed from 1)		A189 L192 F196 G277 F280
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7gsf, PDBe:7gsf, PDBj:7gsf
PDBsum7gsf
PubMed38260327
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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